All results were obtained with the def2-TZVPP and def2-QZVP basis sets and extrapolated to the CBS limit.
For each data point of the subset, the actual result in Eh and the
deviation from the reference value (Res. - Ref.; in kcal/mol) are given.
At the end of the table, mean (MD), mean absolute (MAD) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
HF | HF-D3 | HF-D3(BJ) | ||||
---|---|---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 44.64 | 9.2998 | 44.57 | 9.2337 | 43.08 | 7.7361 |
2 | 46.94 | 16.0240 | 46.09 | 15.1711 | 41.36 | 10.4404 |
3 | 41.53 | 13.2271 | 41.51 | 13.2148 | 40.09 | 11.7950 |
4 | 58.96 | 19.3968 | 58.64 | 19.0825 | 53.77 | 14.2103 |
5 | 35.86 | 7.6816 | 36.14 | 7.9590 | 36.50 | 8.3211 |
6 | 59.05 | 23.4142 | 57.18 | 21.5412 | 53.34 | 17.6988 |
7 | 48.40 | 26.2617 | 42.87 | 20.7342 | 32.41 | 10.2741 |
8 | 43.33 | 25.0651 | 37.42 | 19.1582 | 26.83 | 8.5689 |
9 | 44.38 | 34.5810 | 35.75 | 25.9526 | 28.26 | 18.4555 |
10 | 42.07 | 18.5248 | 41.90 | 18.3455 | 43.93 | 20.3782 |
11 | 53.63 | 27.3327 | 50.93 | 24.6338 | 42.37 | 16.0710 |
12 | 44.71 | 26.6104 | 41.78 | 23.6849 | 32.75 | 14.6455 |
13 | 36.84 | 24.6415 | 33.29 | 21.0899 | 25.30 | 13.0952 |
14 | 36.72 | 25.6244 | 33.43 | 22.3265 | 26.32 | 15.2151 |
15 | 26.05 | 20.7471 | 22.60 | 17.3038 | 15.72 | 10.4213 |
16 | 25.23 | 21.2306 | 21.42 | 17.4240 | 15.01 | 11.0119 |
17 | 33.45 | 21.9458 | 29.29 | 17.7931 | 21.40 | 9.8992 |
18 | 25.10 | 21.0983 | 20.54 | 16.5430 | 12.27 | 8.2698 |
19 | 15.40 | 16.7972 | 10.70 | 12.1004 | 4.63 | 6.0261 |
20 | 44.12 | 29.1410 | 38.25 | 23.2696 | 27.52 | 12.5340 |
21 | 44.81 | 31.2843 | 39.07 | 25.5397 | 25.16 | 11.6347 |
22 | 46.95 | 27.1438 | 41.85 | 22.0372 | 33.21 | 13.4009 |
23 | 52.71 | 27.3512 | 47.20 | 21.8481 | 38.10 | 12.7486 |
24 | 48.44 | 30.3379 | 42.94 | 24.8419 | 29.33 | 11.2271 |
25 | 48.50 | 30.3062 | 42.45 | 24.2597 | 30.62 | 12.4234 |
26 | 57.85 | 29.7735 | 51.99 | 23.9146 | 40.28 | 12.2078 |
MD | 23.26 | 19.58 | 12.26 | |||
MAD | 23.26 | 19.58 | 12.26 | |||
RMSD | 24.18 | 20.17 | 12.71 |